Prediction of Octane Number of Saturated Hydrocarbons by Chemical Structure Parameters

摘要

Parameterization of the chemical structures of saturated hydrocarbons whose octane numbers are known was performed. The chemical structure parameter in this study repesented the site (p, s, t) of two carbons and the distance between these two carbons. Then, the relationship between the RON (Research Octane Number) or MON (Motor Octane Number) and the chemical structure parameters were investigated by using PLS (partial least squares) method. As a result, the estimation of octane numbers of saturated hydrocarbons, with high accuracy, was possible by using the chemical structure parameters. The chemical structure parameters representing two s-carbons decreased the octane number. On the other hand, the parameters meaning p-carbon had little effect on octane numbers. These results suggest that chemical structure parameters can represent the relationship between chemical structures and octane numbers, because straight-chain hydrocarbons have many chemical structure parameters representing two s-carbons and branched-chain hydrocarbons have many chemical structure parameters meaning p-carbon.